Vol. 25 No. 2 (2026): Mapana Journal of Sciences
Research Articles

Experimental and Computational Studies on Photophysical Properties of 1-(3-lodophenoxymethyl)- Benzo[f]Chromen-3-one by Solvatochromic Approaches

  • Alageri Lingappa,
  • Shivaleela Basavaraj,
  • Manjula K.,
  • J. Thipperudrappa,
  • S. M. Hanagodimath
Alageri Lingappa
Department of Physics, Gulbarga University, Kalaburagi, Karnataka, India
Shivaleela Basavaraj
Department of Physics, Gulbarga University, Kalaburagi, Karnataka, India
Manjula K.
Department of Physics, Gulbarga University, Kalaburagi, Karnataka, India
J. Thipperudrappa
Department of Physics, Gulbarga University, Kalaburagi, Karnataka, India
S. M. Hanagodimath
Department of Physics, Gulbarga University, Kalaburagi, Karnataka, India

Published 2026-06-13

Keywords

  • DFT structure,
  • LUMO and HOMO,
  • absorption spectra,
  • fluorescence spectra,
  • EPS,
  • dipole moments
    • ...More
    Less

Copyright (c) 2026

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Abstract

The iodinated coumarin derivative 1-(3-Iodophenoxymethyl)-Benzo[f]Chromen-3-one (13IBC3) was synthesized and its photophysical properties were studied in polar and nonpolar solvents. The ground and excited state dipole moments were estimated using Lippert's, Bakhshiev's, and Kawaski-Chamma-Viallet's equations. Results showed a bathochromic shift with increasing solvent polarity, indicating a greater excited state dipole moment (μe > μg). The change in dipole moment (Δμ) was 6.92D (DFT method) and 7.12D (Semiempirical method). The Kamlet and Catalan multiple linear regression analysis revealed that solvent dielectric effects and polarizability have significant influence on spectral characteristics. The excited state has an intramolecular charge transfer (ICT) character. Polar solvents alter the fluorescence properties of coumarin. A theoretical computational study was performed with the Gaussian 16W program using the DFT/B3LYP approach. The UV-visible spectra with solvents were estimated using TD-DFT and which confirmed the experimental findings, providing insights into HOMO-LUMO energies, ESP maps, and nonlinear optical properties. the change in dipole moments was confirmed with experimental value. The study highlights the significant role of solute-solvent interactions in influencing the photophysical properties of 13IBC3 molecule, providing insights into its potential applications. The molecule has biomedical applications and can be used in optoelectronic devices.

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